5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid

C31H36F4N2O5 — CID 131992354

IUPAC5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CC[C@H](c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F4N2O5/c1-18-16-37(10-8-25(18)20-3-6-27(32)26(13-20)28(38)39)23-7-9-30(42-17-23,21-4-5-21)29(40)36-15-19-11-22(31(33,34)35)14-24(12-19)41-2/h3,6,11-14,18,21,23,25H,4-5,7-10,15-17H2,1-2H3,(H,36,40)(H,38,39)/t18-,23?,25-,30-/m0/s1
InChIKeyJUDTXLFFVRPVDF-LLVRTSHHSA-N
MW592.63 g/mol
LogP5.62
Rot. Bonds8

About 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid

5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid (PubChem CID 131992354) has the molecular formula C31H36F4N2O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
PubChem CID131992354
Molecular FormulaC31H36F4N2O5
Molecular Weight592.63 g/mol
Exact Mass592.26
IUPAC Name5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CC[C@H](c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F4N2O5/c1-18-16-37(10-8-25(18)20-3-6-27(32)26(13-20)28(38)39)23-7-9-30(42-17-23,21-4-5-21)29(40)36-15-19-11-22(31(33,34)35)14-24(12-19)41-2/h3,6,11-14,18,21,23,25H,4-5,7-10,15-17H2,1-2H3,(H,36,40)(H,38,39)/t18-,23?,25-,30-/m0/s1
InChIKeyJUDTXLFFVRPVDF-LLVRTSHHSA-N
XLogP5.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid with MolForge

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Related Compounds

ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 157380415
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
CID 145191747
5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700682
(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992334
(3S,4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992370
(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 145191737
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 122700534
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521601

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid (CID 131992354) is 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid is COc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CC[C@H](c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is JUDTXLFFVRPVDF-LLVRTSHHSA-N. The full InChI is InChI=1S/C31H36F4N2O5/c1-18-16-37(10-8-25(18)20-3-6-27(32)26(13-20)28(38)39)23-7-9-30(42-17-23,21-4-5-21)29(40)36-15-19-11-22(31(33,34)35)14-24(12-19)41-2/h3,6,11-14,18,21,23,25H,4-5,7-10,15-17H2,1-2H3,(H,36,40)(H,38,39)/t18-,23?,25-,30-/m0/s1.
What are the key properties of 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 592.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 131992354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).